N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide

C24H19N3O5S — CID 4620784

IUPACN-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)cc3O)nc2c1
InChIInChI=1S/C24H19N3O5S/c1-12-7-13(2)21-17(8-12)26-23(32-21)16-5-4-15(10-18(16)28)25-24(33)27-22(29)14-3-6-19-20(9-14)31-11-30-19/h3-10,28H,11H2,1-2H3,(H2,25,27,29,33)
InChIKeyKZLWVOKVIWSHAF-UHFFFAOYSA-N
MW461.50 g/mol
LogP4.67
Rot. Bonds3

About N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide

N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 4620784) has the molecular formula C24H19N3O5S and a molecular weight of 461.50 g/mol. Its IUPAC name is N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
PubChem CID4620784
Molecular FormulaC24H19N3O5S
Molecular Weight461.50 g/mol
Exact Mass461.10
IUPAC NameN-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)cc3O)nc2c1
InChIInChI=1S/C24H19N3O5S/c1-12-7-13(2)21-17(8-12)26-23(32-21)16-5-4-15(10-18(16)28)25-24(33)27-22(29)14-3-6-19-20(9-14)31-11-30-19/h3-10,28H,11H2,1-2H3,(H2,25,27,29,33)
InChIKeyKZLWVOKVIWSHAF-UHFFFAOYSA-N
XLogP4.67
TPSA105.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,4-dimethylbenzamide
CID 135717985
N-[[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1048341
N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 4551519
N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 135648643
N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-3-hydroxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 135950429
3-butoxy-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]benzamide
CID 135775737
3,5-dichloro-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide
CID 137118495
2-(4-chlorophenyl)-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]acetamide
CID 135717999
N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]acetamide
CID 711630
4-chloro-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2270625
N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3994268
N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 137066968

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide (CID 4620784) is N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide is Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)cc3O)nc2c1.
What is the InChIKey of N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is KZLWVOKVIWSHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O5S/c1-12-7-13(2)21-17(8-12)26-23(32-21)16-5-4-15(10-18(16)28)25-24(33)27-22(29)14-3-6-19-20(9-14)31-11-30-19/h3-10,28H,11H2,1-2H3,(H2,25,27,29,33).
What are the key properties of N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 461.50 g/mol, XLogP of 4.67, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 4620784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).